CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03720_p7_t0 (4009)

Formula C₄H₇NO₂

MW 101.1

InChIKey PAWSVPVNIXFKOS-JSWHHWTPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.3

logP -0.7833

PSA 64.94

MR 26.6049

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.30965

PM7_Total_Energy_ev -1361.36906

PM7_Electronic_Energy_ev -5256.63586

PM7_Dipole_Debye 11.96653

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.427

PM7_LUMO_Energy_ev -0.28

PM7_COSMO_Area_square_ang 135.49

PM7_COSMO_Volue_cubic_ang 124

PM7_Electron_Affinity_ev 0.28

PM7_Ionization_Energy_ev 9.427

PM7_Energy_Gap_ev 9.147

PM7_Global_Hardness_ev 4.5735

PM7_Global_Softness_ev 0.21865092380015305

PM7_Chemical_Potential_ev -4.8535

PM7_Electronigativity_ev 4.8535

PM7_Back_Donation_Energy_ev -1.143375

PM7_Electrophilicity_ev 2.575321116212966

OPENEYE_Name (~{Z})-2-azaniumylbut-2-enoate

SMILES C(=C(C(=O)[O-])[NH3+])C

Canonical_SMILES C/C=C([NH3+])/C(=O)O

InChI 1/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/f/h5H

InChI_3D 1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/p+1/b3-2-

AuxInfo 1/1/N:4,1,2,3,5,6,7/E:(6,7)/F:m/E:m/rA:14nCCCCN+OO-HHHHHHH/rB:w1;s2;s1;s2;d3;s3;s1;s4;s4;s4;s5;s5;s5;/rC:;-.5,-.866,0;0,-1.7321,0;-.5,.866,0;-1.5,-.866,0;-.5,-2.5981,0;1,-1.7321,0;.5,0,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;

Duplicates DB03720_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03720_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03720_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03720_p7_t0.sdf

Formula	C₄H₇NO₂
MW	101.1
InChIKey	PAWSVPVNIXFKOS-JSWHHWTPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.3
logP	-0.7833
PSA	64.94
MR	26.6049
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.30965
PM7_Total_Energy_ev	-1361.36906
PM7_Electronic_Energy_ev	-5256.63586
PM7_Dipole_Debye	11.96653
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.427
PM7_LUMO_Energy_ev	-0.28
PM7_COSMO_Area_square_ang	135.49
PM7_COSMO_Volue_cubic_ang	124
PM7_Electron_Affinity_ev	0.28
PM7_Ionization_Energy_ev	9.427
PM7_Energy_Gap_ev	9.147
PM7_Global_Hardness_ev	4.5735
PM7_Global_Softness_ev	0.21865092380015305
PM7_Chemical_Potential_ev	-4.8535
PM7_Electronigativity_ev	4.8535
PM7_Back_Donation_Energy_ev	-1.143375
PM7_Electrophilicity_ev	2.575321116212966
OPENEYE_Name	(~{Z})-2-azaniumylbut-2-enoate
SMILES	C(=C(C(=O)[O-])[NH3+])C
Canonical_SMILES	C/C=C([NH3+])/C(=O)O
InChI	1/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/f/h5H
InChI_3D	1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/p+1/b3-2-
AuxInfo	1/1/N:4,1,2,3,5,6,7/E:(6,7)/F:m/E:m/rA:14nCCCCN+OO-HHHHHHH/rB:w1;s2;s1;s2;d3;s3;s1;s4;s4;s4;s5;s5;s5;/rC:;-.5,-.866,0;0,-1.7321,0;-.5,.866,0;-1.5,-.866,0;-.5,-2.5981,0;1,-1.7321,0;.5,0,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;
Duplicates	DB03720_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03720_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03720_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03720_p7_t0.sdf